[3-bis(phenylmethoxy)phosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C32H35F4N2O9PS — CID 126527338

About [3-bis(phenylmethoxy)phosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

[3-bis(phenylmethoxy)phosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 126527338) has the molecular formula C32H35F4N2O9PS and a molecular weight of 730.67 g/mol. Its IUPAC name is [3-bis(phenylmethoxy)phosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

• Compound Name: [3-bis(phenylmethoxy)phosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
• PubChem CID: 126527338
• Molecular Formula: C32H35F4N2O9PS
• Molecular Weight: 730.67 g/mol
• Exact Mass: 730.17
• IUPAC Name: [3-bis(phenylmethoxy)phosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
• SMILES: O=C(OC(COP(=O)(OCc1ccccc1)OCc1ccccc1)C(F)(F)F)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2
• InChI: InChI=1S/C32H35F4N2O9PS/c33-27-11-13-28(14-12-27)49(41,42)38-19-20-43-31(24-38)15-17-37(18-16-31)30(39)47-29(32(34,35)36)23-46-48(40,44-21-25-7-3-1-4-8-25)45-22-26-9-5-2-6-10-26/h1-14,29H,15-24H2
• InChIKey: ZVZNDIOKCRPWMW-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 120.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.67
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-bis(phenylmethoxy)phosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The IUPAC name of [3-bis(phenylmethoxy)phosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 126527338) is [3-bis(phenylmethoxy)phosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

What is the SMILES notation for [3-bis(phenylmethoxy)phosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The canonical SMILES for [3-bis(phenylmethoxy)phosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is O=C(OC(COP(=O)(OCc1ccccc1)OCc1ccccc1)C(F)(F)F)N1CCC2(CC1)CN(S(=O)(=O)c1ccc(F)cc1)CCO2.

What is the InChIKey of [3-bis(phenylmethoxy)phosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

The InChIKey is ZVZNDIOKCRPWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F4N2O9PS/c33-27-11-13-28(14-12-27)49(41,42)38-19-20-43-31(24-38)15-17-37(18-16-31)30(39)47-29(32(34,35)36)23-46-48(40,44-21-25-7-3-1-4-8-25)45-22-26-9-5-2-6-10-26/h1-14,29H,15-24H2.

What are the key properties of [3-bis(phenylmethoxy)phosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?

[3-bis(phenylmethoxy)phosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 730.67 g/mol, XLogP of 6.31, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-bis(phenylmethoxy)phosphoryloxy-1,1,1-trifluoropropan-2-yl] 4-(4-fluorophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 126527338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).